trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C26H22ClN3O — CID 6577818

About trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6577818) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 6577818
• Molecular Formula: C26H22ClN3O
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.15
• IUPAC Name: trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
• SMILES: O=C(N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12)[C@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H22ClN3O/c27-24-12-6-4-10-19(24)16-30-17-20(21-11-5-7-13-25(21)30)15-28-29-26(31)23-14-22(23)18-8-2-1-3-9-18/h1-13,15,17,22-23H,14,16H2,(H,29,31)/b28-15-/t22-,23+/m1/s1
• InChIKey: LGHQRFLPTOEMKK-LBHTXDQHSA-N
• XLogP: 5.60
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6577818) is trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12)[C@H]1C[C@@H]1c1ccccc1.

What is the InChIKey of trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is LGHQRFLPTOEMKK-LBHTXDQHSA-N. The full InChI is InChI=1S/C26H22ClN3O/c27-24-12-6-4-10-19(24)16-30-17-20(21-11-5-7-13-25(21)30)15-28-29-26(31)23-14-22(23)18-8-2-1-3-9-18/h1-13,15,17,22-23H,14,16H2,(H,29,31)/b28-15-/t22-,23+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6577818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).